Yr Athro Richard Catlow

FRS

2026

• Kowalec, I. et al. 2026. Role of monodentate formate in product selectivity for CO2 hydrogenation on Pd-based alloy catalysts. Faraday Discussions 267 , pp.363-385. (10.1039/D5FD00125K)
• Sharma, P. K. et al., 2026. Cu-Ag gas diffusion electrodes for electrochemical CO2 reduction to multi-carbon products. Journal of CO2 Utilization 110 103518. (10.1016/j.jcou.2026.103518)
• Zhang, Y. , Butler, K. T. and Catlow, C. R. A. 2026. A multi-scale mixture of experts model for cross-size structural prediction of Cu nanoparticles. npj Computational Materials (10.1038/s41524-026-02280-x)
• Desmoutier, A. W. et al., 2026. Formation, structure and dynamics of hydroxyl nest defects in zeolites. Physical Chemistry Chemical Physics 28 (32), pp.19868-19875. (10.1039/D6CP00804F)
• Liu, Y. et al., 2026. Interfacial nucleation pathways governing polymorph selection revealed by synchrotron-based in situ GIWAXS and molecular simulations. Journal of the American Chemical Society 148 (28), pp.30224-30237. (10.1021/jacs.6c06437)
• Zhao, X. et al., 2026. AuPd nanoalloy decorated TS-1 zeolite photocatalyst for highly selective methane-to-methanol oxidation at low temperature. ACS Catalysis 16 (13), pp.12036-12049. (10.1021/acscatal.6c01123)
• Tariq, I. et al., 2026. Nickel-based electrocatalysts for hydrogen production through hydrazine electrolysis. Sustainable Energy & Fuels 10 (12), pp.2879-2917. (10.1039/d6se00363j)
• Sun, S. , Higham, M. D. and Catlow, C. R. A. 2026. Comparative analysis of the mechanism and selectivity of CO2 hydrogenation on undoped and Fe-doped Rh(111) surfaces. Philosophical Transactions of the Royal Society A: Mathematical, Physical and Engineering Sciences 384 (2318) 20240471. (10.1098/rsta.2024.0471)
• Lawes, N. et al. 2026. The important role of alloy–oxide interfaces in controlling methanol formation in CO2 hydrogenation. ACS Catalysis 16 (3), pp.2209-2221. (10.1021/acscatal.5c06703)

2025

• Catlow, R. 2025. Foreword. In: Carbone, P. and Clarke, N. eds. Computational Methods for the Multiscale Modeling of Soft Matter. Elsevier(10.1016/B978-0-44-327314-8.00025-7)
• Sharma, P. et al., 2025. Plasmonic gold nanostars conjugated poly(heptazine imide) for photocatalytic H2O2 production from O2 reduction †. EES Catalysis 3 (6), pp.1285-1301. (10.1039/d5ey00216h)
• Drivas, C. et al. 2025. Considerations on the XPS Analysis of 2H-TaS2 (0001). Surface and Interface Analysis 57 (10), pp.802-808. (10.1002/sia.70013)
• Ramírez-Grau, R. et al., 2025. Liquid phase laser ablation as a general green physical etching method to prepare MXene dots with arbitrary surface functionalization. Implications in overall water splitting photocatalysis. International Journal of Hydrogen Energy 193 152298. (10.1016/j.ijhydene.2025.152298)
• Jurado A., D. A. et al., 2025. Electronic effects of AI doping on the mechanism of methanol formation on an AI doped Cu/ZnO interface model. ChemCatChem 17 (19) e00824. (10.1002/cctc.202500824)
• Abdul Nasir, J. et al., 2025. Modelling silica using MACE-MP machine learnt interatomic potentials. Physical Chemistry Chemical Physics 27 , pp.19784-19796. (10.1039/d5cp01882j)
• Zhu, L. et al., 2025. Optical properties of intrinsic vacancy and interstitial defects in AlN. APL Materials 13 (9) 091105. (10.1063/5.0287150)
• Zhang, X. et al., 2025. Surface-driven electron localization and defect heterogeneity in ceria. Journal of the American Chemical Society 147 (37), pp.33888–33902. jacs.5c10679. (10.1021/jacs.5c10679)
• Ming, J. et al., 2025. Probing dopant size effects on defect clustering and vacancy ordering in lanthanide-doped ceria. Journal of the American Chemical Society 147 (35), pp.31992-32004. (10.1021/jacs.5c09862)
• Jurado A., D. A. et al., 2025. Mechanism of CO2 conversion to methanol on a highly representative model Cu/ZnO interface. Journal of Catalysis 446 115997. (10.1016/j.jcat.2025.115997)
• Boudjema, L. et al., 2025. Synthesis optimization, adsorption properties and spectroscopic investigation of an NH 2 -tagged Cu-based MOF with open metal sites †. Materials Advances (10.1039/d5ma00666j)
• Camino, B. et al., 2025. Exploring the thermodynamics of disordered materials with quantum computing. Science Advances 11 (23) eadt7156. (10.1126/sciadv.adt7156)
• Nieva de la Hidalga, A. et al. 2025. Facilitating reproducibility in catalysis research with managed workflows and RO-Crates: a Galaxy case study. ChemCatChem 17 (10) e202401676. (10.1002/cctc.202401676)
• Kang, X. et al., 2025. Hierarchical porous metal–organic polyhedra for efficient oxidative cleavage of β-o-4 bonds in lignin model compound. CCS Chemistry 7 (4), pp.1016-1026. (10.31635/ccschem.024.202404991)
• Zhang, Y. et al., 2025. REMatch plus SOS: Machine-learning-accelerated structure prediction for supported metal nanoclusters. Physical Review Materials 9 (3) 033801. (10.1103/physrevmaterials.9.033801)
• Matam, S. K. et al. 2025. Operando X-ray absorption spectroscopic flow cell for electrochemical CO2 reduction: new insight into the role of copper species. Catalysis Science & Technology 15 (4), pp.1070-1081. (10.1039/D4CY00602J)
• Matam, S. K. et al. 2025. A complementary experimental and computational study on methanol adsorption isotherms of H-ZSM-5. Physical Chemistry Chemical Physics 27 (5), pp.2601-2614. (10.1039/d4cp03761h)
• Liu, T. et al., 2025. Origins of intrinsic p-type conductivity, p–n transition and substoichiometry in SrO. Journal of Materials Chemistry A: materials for energy and sustainability 13 (10), pp.7176-7186. (10.1039/d4ta07690g)
• Xie, J. et al., 2025. Methane oxidation to ethanol by a molecular junction photocatalyst. Nature 639 , pp.368-374. (10.1038/s41586-025-08630-x)
• Catlow, C. R. A. 2025. Editorial: new Editor-in-Chief and the 360th anniversary of Philosophical Transactions. Philosophical Transactions of the Royal Society A: Mathematical, Physical and Engineering Sciences 383 (2288) 20240557. (10.1098/rsta.2024.0557)

2024

• Abdul Nasir, J. , Beale, A. M. and Catlow, C. R. A. 2024. Understanding deNO x mechanisms in transition metal exchanged zeolites. Chemical Society Reviews 53 (23), pp.11657-11691. (10.1039/d3cs00468f)
• Zheng, Z. et al., 2024. Effectively regulating electrooxidation of formic acid over bimetallic PtCo alloys via the integration of theory and experiment. ACS Catalysis 14 (24), pp.18333-18344. (10.1021/acscatal.4c06198)
• Islam, M. M. , Catlow, C. R. A. and Roldan, A. 2024. Insights into catalytic oxidative reaction mechanisms of pentane on the Ru(0001) surface. Journal of Physical Chemistry C (10.1021/acs.jpcc.4c05735)
• Abdul Nasir, J. et al., 2024. The Rôle of Iron in Zeolite Beta for deNOx Catalysis. Journal of Catalysis 438 115696. (10.1016/j.jcat.2024.115696)
• Zhu, L. et al., 2024. Formation of intrinsic point defects in AlN: a study of donor and acceptor characteristics using hybrid QM/MM techniques †. Journal of Materials Chemistry A: materials for energy and sustainability 12 (37), pp.25449-25464. (10.1039/d4ta04335a)
• Hutchings, G. J. et al. 2024. Preface to ‘Green carbon for the chemical industry of the future’. Philosophical Transactions of the Royal Society A: Mathematical, Physical and Engineering Sciences 382 (2282) 20230274. (10.1098/rsta.2023.0274)
• Shao, L. et al., 2024. Structures and ammonia synthesis activity of hexagonal ruthenium iron nitride phases. iScience 27 (9) 110795. (10.1016/j.isci.2024.110795)
• Stere, C. E. et al., 2024. Removal and oxidation of low concentration tert -butanol from potable water using nonthermal plasma coupled with metal oxide adsorption. ACS ES&T engineering 4 (9), pp.2121-2134. (10.1021/acsestengg.4c00166)
• Catlow, C. R. A. and Pickett, J. 2024. Science and innovation in Sub-Saharan Africa: an introduction. Interface Focus 14 (4) 20240020. (10.1098/rsfs.2024.0020)
• Ngoepe, P. E. et al., 2024. Materials modelling in the University of Limpopo. Interface Focus 14 (4) 20240005. (10.1098/rsfs.2024.0005)
• Bauer, S. et al., 2024. Roadmap on data-centric materials science. Modelling and Simulation in Materials Science and Engineering 32 (6) 063301. (10.1088/1361-651x/ad4d0d)
• Decarolis, D. et al. 2024. Localized thermal levering events drive spontaneous kinetic oscillations during CO oxidation on Rh/Al 2 O 3. Nature Catalysis 7 (7), pp.829-837. (10.1038/s41929-024-01181-w)
• Zhang, X. et al., 2024. Environment-driven variability in absolute band edge positions and work functions of reduced ceria. Journal of the American Chemical Society 146 , pp.16814–16829. (10.1021/jacs.4c05053)
• Islam, M. M. , Catlow, C. R. A. and Roldan Martinez, A. 2024. Mechanistic pathways for the dehydrogenation of alkanes on Pt(111) and Ru(0001) surfaces. ChemCatChem 16 (11) e202301386. (10.1002/cctc.202301386)
• Sun, S. et al., 2024. Multiscale investigation of the mechanism and selectivity of CO2 hydrogenation over Rh(111). ACS Catalysis 14 , pp.5503–5519. (10.1021/acscatal.3c05939)

2023

• Al Sobhi, S. et al., 2023. A Comparison of the reactivity of the lattice nitrogen in tungsten substituted Co3Mo3N and Ni2Mo3N. ChemSusChem 16 (22) e202300945. (10.1002/cssc.202300945)
• Matam, S. K. et al. 2023. Methanol diffusion and dynamics in zeolite H-ZSM-5 probed by quasi-elastic neutron scattering and classical molecular dynamics simulations. Philosophical Transactions of the Royal Society A: Mathematical, Physical and Engineering Sciences 381 (2259) 20220335. (10.1098/rsta.2022.0335)
• Wilding, M. C. et al. 2023. Exploring the length scales, timescales and chemistry of challenging materials (Part 2). Philosophical Transactions of the Royal Society A: Mathematical, Physical and Engineering Sciences 381 (2259) 20230175. (10.1098/rsta.2023.0175)
• Zhang, X. et al., 2023. Bulk and surface contributions to ionisation potentials of metal oxides. Angewandte Chemie 135 (40) e202308411. (10.1002/ange.202308411)
• Tomer, A. et al., 2023. Enhanced production and control of liquid alkanes in the hydrogenolysis of polypropylene over shaped Ru/CeO2 catalysts. Applied Catalysis A: General 666 119431. (10.1016/j.apcata.2023.119431)
• Stacey, E. , Quesne, M. G. and Catlow, R. 2023. Computational investigation of the structures and energies of microporous materials.. Microporous and Mesoporous Materials 358 112382. (10.1016/j.micromeso.2022.112382)
• Xie, Z. et al., 2023. Overcoming the compensation of acceptors in GaN:Mg by defect complex formation. APL Materials 11 (8) 080701. (10.1063/5.0148858)
• Wilding, M. C. et al. 2023. Exploring the length scales, timescales and chemistry of challenging materials (Part 1). Philosophical Transactions of the Royal Society A: Mathematical, Physical and Engineering Sciences 381 (2258) 20220353. (10.1098/rsta.2022.0353)
• Zhang, X. et al., 2023. Bulk and surface contributions to ionisation potentials of metal oxides. Angewandte Chemie International Edition e202308411. (10.1002/anie.202308411)
• Catlow, C. R. A. , Chutia, A. and Quesne, M. G. 2023. Computational modelling in catalytic science. Physical Chemistry Chemical Physics 25 (31), pp.20775-20776. (10.1039/D3CP90127K)
• Zhu, L. et al., 2023. Computational study of native defects and defect migration in wurtzite AlN: an atomistic approach †. Journal of Materials Chemistry A: materials for energy and sustainability 11 (28), pp.15482-15498. (10.1039/d2ta09503c)
• Kabalan, L. et al. 2023. Investigation of the Pd (1− x ) Zn x alloy phase diagram using ab initio modelling approaches. Journal of Physics: Condensed Matter 35 (40) 405402. (10.1088/1361-648x/ace01a)
• Daisley, A. et al., 2023. Experimental and theoretical investigations on the anti-perovskite nitrides Co 3 CuN, Ni 3 CuN and Co 3 MoN for ammonia synthesis †. Faraday Discussions 243 , pp.97-125. (10.1039/d2fd00151a)
• Higham, M. D. et al., 2023. Mechanism of ammonia synthesis on Fe 3 Mo 3 N †. Faraday Discussions 243 , pp.77-96. (10.1039/d2fd00148a)
• Catlow, C. R. A. et al. 2023. Supercomputing modelling of advanced materials: preface. Philosophical Transactions of the Royal Society A: Mathematical, Physical and Engineering Sciences 381 (2250) 20220252. (10.1098/rsta.2022.0252)
• Guan, J. et al., 2023. Computational infrared and Raman spectra by hybrid QM/MM techniques: a study on molecular and catalytic material systems. Philosophical Transactions of the Royal Society A: Mathematical, Physical and Engineering Sciences 381 (2250) 20220234. (10.1098/rsta.2022.0234)
• Sharma, P. et al. 2023. Cd/Pt precursor solution for solar H 2 production and in situ photochemical synthesis of Pt single‐atom decorated CdS nanoparticles. Angewandte Chemie International Edition 62 (20) e202301239. (10.1002/anie.202301239)
• Catlow, R. 2023. Catalysis Hub special collection: editorial. Royal Society Open Science 10 (5) 230484. (10.1098/rsos.230484)
• Lu, Y. et al., 2023. Multiscale QM/MM modelling of catalytic systems with ChemShell †. Physical Chemistry Chemical Physics (10.1039/d3cp00648d)
• Gianolio, D. et al., 2023. Interfacial chemistry in the electrocatalytic hydrogenation of CO2 over C‑supported Cu-based systems. ACS Catalysis 13 (9), pp.5876-5895. (10.1021/acscatal.3c01288)
• Hutchings, G. et al. 2023. Modern developments in catalysis - Volume 2. World Scientific Publishing Europe Ltd. (10.1142/q0354)
• Catlow, C. R. A. 2023. Crystal structure prediction: achievements and opportunities. IUCrJ 10 (2), pp.143-144. (10.1107/S2052252523001835)
• Hutchings, G. et al. 2023. Back Matter. In: Hutchings, G. et al., Modern Developments in Catalysis. London, UK: World Scientific Publishing Europe Ltd.. , pp.595 - 607. (10.1142/9781800612013_bmatter)
• Hutchings, G. et al. 2023. Front Matter. In: Hutchings, G. et al., Modern Developments in Catalysis. Vol. 2, London, UK: World Scientific Publishing Europe Ltd. , pp.i–xxxi. (10.1142/9781800612013_fmatter)
• Sharma, P. et al. 2023. Cd/Pt precursor solution for solar H2 production and in situ photochemical synthesis of Pt single-atom decorated CdS aanoparticles... Angewandte Chemie , pp.1-11. e20230123. (10.1002/ange.202301239)
• Delarmelina, M. et al. 2023. The effect of dissolved chlorides on the photocatalytic degradation properties of titania in wastewater treatment. Physical Chemistry Chemical Physics 25 , pp.4161-4176. (10.1039/D2CP03140J)
• Edwards, P. P. et al., 2023. Orbital-selective hole and hole-pair formation and Bose condensation in high-temperature superconductors. Journal of Solid State Chemistry 317 (Part A) 123529. (10.1016/j.jssc.2022.123529)
• Abdul Nasir, J. et al., 2023. Influence of solvent on selective catalytic reduction of nitrogen oxides with ammonia over cu-cha zeolite. Journal of the American Chemical Society 145 , pp.247-259. (10.1021/jacs.2c09823)
• Zhang, X. et al., 2023. Toward a consistent prediction of defect chemistry in ceo2. Chemistry of Materials 35 (1), pp.207-227. (10.1021/acs.chemmater.2c03019)
• Delarmelina, M. and Catlow, R. 2023. Periodic density functional theory approaches for exploring metal oxides in catalysis. In: Hutchings, G. et al., Modern Developments in Catalysis Vol 2. World Scientific. , pp.377-421. (10.1142/9781800612013_0010)
• Matam, S. K. et al. 2023. Dynamics and reactivity of methanol in zeolite H-ZSM-5. In: Hutchings, G. et al., Modern Developments in Catalysis Vol 2. World Scientific. , pp.219-254. (10.1142/9781800612013_0006)
• Minova, I. B. et al., 2023. Chapter 11: Insights into methanol-to-hydrocarbon catalysis over ZSM-5 and SAPO-34 from operando synchrotron infrared microspectroscopy. In: Hutchings, G. et al., Modern Developments in Catalysis Vol 2. World Scientific. , pp.423-460. (10.1142/9781800612013_0011)
• Quesne, M. G. , Higham, M. D. and Catlow, R. 2023. Advances in modelling reaction mechanisms: bridging the gap between homogeneous and heterogeneous catalysis. In: Hutchings, G. et al., Modern Developments in Catalysis Vol 2. , pp.327-376. (10.1142/9781800612013_0009)
• Xu, S. et al. 2023. Non-thermal plasma-assisted catalysis for carbon neutrality. In: Hutchings, G. et al., Modern Developments in Catalysis Vol 2. World Scientific. , pp.117-158. (10.1142/9781800612013_0003)

2022

• Zhang, M. et al., 2022. Designed TiS2 nanosheets for efficient electrocatalytic reductive amination of biomass-derived furfurals. Green Chemistry 24 (24), pp.9570-9578. (10.1039/D2GC03234A)
• Ortiz-Roldan, J. M. et al., 2022. Understanding the stability and structural properties of ordered nanoporous metals towards their rational synthesis. Proceedings of the Royal Society A: Mathematical, Physical and Engineering Sciences 478 (2266) 20220201. (10.1098/rspa.2022.0201)
• Nieva de la Hidalga, A. et al. 2022. A portal for indexing distributed FAIR digital objects for catalysis research. Research Ideas and Outcomes 8 e95770. (10.3897/rio.8.e95770)
• Liu, T. et al., 2022. Insight into the Fergusonite–Scheelite phase transition of ABO4-type oxides by density functional theory: a case study of the subtleties of the ground state of BiVO4. Chemistry of Materials 34 (12), pp.5334–5343. (10.1021/acs.chemmater.1c04417)
• Sharma, P. et al. 2022. Enhanced H2O2 production via photocatalytic O2 reduction over structurally-modified poly(heptazine imide). Chemistry of Materials 34 (12), pp.5511-5521. (10.1021/acs.chemmater.2c00528)
• Lawes, N. et al. 2022. Methanol synthesis from CO2 and H2 using supported Pd alloy catalysts.. Faraday Discussions (10.1039/D2FD00119E)
• Khan, A. Z. et al., 2022. A comparative study on the stability of the furfural molecule on the low index Ni, Pd and Pt surfaces. Royal Society Open Science 9 (3) 211516. (10.1098/rsos.211516)
• Bowker, M. et al. 2022. The critical role of βPdZn alloy in Pd/ZnO catalysts for the hydrogenation of carbon dioxide to methanol. ACS Catalysis 12 (9), pp.5371-5379. (10.1021/acscatal.2c00552)
• Nieva de la Hidalga, A. et al. 2022. A workflow demonstrator for processing catalysis research data. Data Intelligence 4 (2), pp.455-470. (10.1162/dint_a_00143)
• Kowalec, I. et al. 2022. A computational study of direct CO2 hydrogenation to methanol on Pd surfaces. Physical Chemistry Chemical Physics 24 (16), pp.9360-9373. (10.1039/D2CP01019D)
• Catlow, C. R. A. et al. 2022. Preface to ‘Developing resilient energy systems’ [Editorial]. Philosophical Transactions of the Royal Society A: Mathematical, Physical and Engineering Sciences 380 (2221) 20210131. (10.1098/rsta.2021.0131)
• Silveri, F. et al. 2022. Catalytic reduction of carbon dioxide on the (001), (011), and (111) surfaces of TiC and ZrC: a computational study. Journal of Physical Chemistry C 126 (11), pp.5138–5150. (10.1021/acs.jpcc.1c10180)
• Crawley, J. W. M. et al. 2022. Heterogeneous trimetallic nanoparticles as catalysts. Chemical Reviews 122 (6), pp.6795-6849. (10.1021/acs.chemrev.1c00493)
• Delarmelina, M. et al. 2022. Design of CO2 hydrogenation catalysts based on phosphane/borane frustrated Lewis pairs and xanthene-derived scaffolds. Catalysis Communications 162 106385. (10.1016/j.catcom.2021.106385)
• Nieva de la Hidalga, A. et al. 2022. Designing a data infrastructure for catalysis science aligned to FAIR data principles. Catalysis Communications 162 106384. (10.1016/j.catcom.2021.106384)

2021

• Hou, Q. et al., 2021. The interplay of interstitial and substitutional copper in zinc oxide. Frontiers in Chemistry 9 780935. (10.3389/fchem.2021.780935)
• Negahdar, L. et al., 2021. Elucidating the significance of copper and nitrate speciation in Cu-SSZ-13 for N2O formation during NH3-SCR. ACS Catalysis 11 (21), pp.13091–13101. (10.1021/acscatal.1c03174)
• Catlow, C. R. A. 2021. Operando structural science of functional materials. IUCrJ 8 (5), pp.703-704. (10.1107/S2052252521008393)
• McMillan, P. F. et al., 2021. Preface to the JPCM special issue on intense radiation sources in condensed matter and materials physics. Journal of Physics: Condensed Matter 33 (39) 390401. (10.1088/1361-648X/ac1301)
• Nasrallah, A. et al. 2021. Density functional theory study of the partial oxidation of methane to methanol on Au and Pd surfaces. Journal of Physical Chemistry C 125 (34), pp.18770–18785. (10.1021/acs.jpcc.1c06206)
• Matam, S. K. et al. 2021. Methanol dynamics in H-ZSM-5 with Si/Al ratio of 25: a quasi-elastic neutron scattering (QENS) study. Topics in Catalysis 64 , pp.699-706. (10.1007/s11244-021-01450-z)
• Zhang, R. et al., 2021. A computational investigation of the adsorption of small copper clusters on the CeO2(110) surface. Physical Chemistry Chemical Physics 35 (23), pp.19329-19342. (10.1039/D1CP02973H)
• Greer, A. J. et al., 2021. Combined experimental and theoretical study of the competitive absorption of CO2 and NO2 by a superbase ionic liquid. ACS Sustainable Chemistry and Engineering 9 (22), pp.7578–7586. (10.1021/acssuschemeng.1c01451)
• Laassiri, S. et al., 2021. Combination of theoretical and in situ experimental investigations of the role of lithium dopant in manganese nitride: a two-stage reagent for ammonia synthesis. Faraday Discussions 229 , pp.281-296. (10.1039/C9FD00131J)
• Sainna, M. et al., 2021. A combined periodic DFT and QM/MM approach to understand the radical mechanism of the catalytic production of methanol from glycerol. Faraday Discussions 229 , pp.108-130. (10.1039/D0FD00005A)
• Smith, L. R. et al. 2021. Gas phase clycerol valorization over ceria nanostructures with well-defined morphologies. ACS Catalysis 11 , pp.4893-4907. (10.1021/acscatal.0c05606)
• Decarolis, D. et al. 2021. Spatial profiling of a Pd/Al2O3 catalyst during selective ammonia oxidation. ACS Catalysis 11 , pp.2141–2149. (10.1021/acscatal.0c05356)
• Sarma, P. J. et al., 2021. Tuning the transition barrier of H2 dissociation in the hydrogenation of CO2 to formic acid on Ti-doped Sn2O4 cluster. Physical Chemistry Chemical Physics 23 (1), pp.204-210. (10.1039/D0CP04472E)
• Phaahla, T. M. et al., 2021. The thermal agitated phase transitions on the Ti32 nanocluster: a molecular dynamics simulation study. South African Journal of Chemistry 74 , pp.17–22. (10.17159/0379-4350/2021/v74a4)
• Zeinalipour-Yazdi, C. D. et al., 2021. A comparative analysis of the mechanisms of ammonia synthesis on various catalysts using density functional theory. Royal Society Open Science 8 (11) 210952. (10.1098/rsos.210952)

2020

• Woodley, S. M. , Day, G. M. and Catlow, R. 2020. Structure prediction of crystals, surfaces and nanoparticles. Philosophical Transactions of the Royal Society A: Mathematical, Physical and Engineering Sciences 378 (2186) 20190600. (10.1098/rsta.2019.0600)
• Matam, S. K. et al. 2020. Investigation of MoOx/Al2O3 under cyclic operation for oxidative and non-oxidative dehydrogenation of propane. Catalysts 10 (12) 1370. (10.3390/catal10121370)
• Higham, M. D. et al. 2020. Morphology of Cu clusters supported on reconstructed polar ZnO (0001) and (000[1]) surfaces†. Journal of Materials Chemistry A: materials for energy and sustainability 8 (43), pp.22840-22857. (10.1039/D0TA08351H)
• Nasir, J. A. et al., 2020. Recent developments and perspectives in CdS-based photocatalysts for water splitting. Journal of Materials Chemistry A 8 (40), pp.20752-20780. (10.1039/D0TA05834C)
• Venezia, B. et al., 2020. Silicon microfabricated reactor for operando XAS/DRIFTS studies of heterogeneous catalytic reactions. Catalysis Science and Technology 10 (23), pp.7842-7856. (10.1039/D0CY01608J)
• Catlow, C. R. A. 2020. Computational modelling as a tool in structural science. IUCrJ 7 (5), pp.778-779. (10.1107/S2052252520011793)
• Kang, L. et al., 2020. Design, identification and evolution of surface ruthenium (II/III) single-site for CO activation. Angewandte Chemie International Edition (10.1002/anie.202008370)
• Catlow, C. R. A. , Wells, P. and Gianolio, D. 2020. Synchrotron radiation techniques in catalytic science. Physical Chemistry Chemical Physics 22 (34), pp.18745-18746. (10.1039/D0CP90186E)
• Mora-Fonz, D. et al., 2020. Real and virtual polymorphism of titanium selenide with robust interatomic potentials. Journal of Materials Chemistry A 8 (28), pp.14054-14061. (10.1039/D0TA03667F)
• Catlow, C. R. et al. 2020. Science to enable the circular economy. Philosophical Transactions of the Royal Society A: Mathematical Physical and Engineering Sciences 378 (2176)(10.1098/rsta.2020.0060)
• O'Malley, A. J. et al., 2020. Octane isomer dynamics in H-ZSM-5 as a function of Si/Al ratio: a quasi-elastic neutron scattering study. Philosophical Transactions A: Mathematical, Physical and Engineering Sciences 378 (2176) 20200063. (10.1098/rsta.2020.0063)
• Matam, S. K. et al. 2020. Methanol loading dependent methoxylation in zeolite H-ZSM-5. Chemical Science 11 (26), pp.6805-6814. (10.1039/D0SC01924K)
• Higham, M. , Quesne, M. G. and Catlow, C. R. A. 2020. Mechanism of CO2 conversion to methanol over Cu(110) and Cu(100) surfaces. Dalton Transactions 49 (25), pp.8478–8497. (10.1039/D0DT00754D)
• O'Malley, A. J. et al. 2020. Modelling metal centres, acid sites and reaction mechanisms in microporous catalysts. Faraday Discussions 188 , pp.235-255. (10.1039/C6FD00010J)
• Dervin, D. et al., 2020. Probing the dynamics and structure of confined benzene in MCM-41 based catalysts. Physical Chemistry Chemical Physics 22 (20), pp.11485-11489. (10.1039/D0CP01196G)
• Xie, B. et al., 2020. Synergistic ultraviolet and visible light photo-activation enables intensified low-temperature methanol synthesis over copper/zinc oxide/alumina. Nature Communications 11 1615. (10.1038/s41467-020-15445-z)
• Delarmelina, M. , Quesne, M. G. and Catlow, C. R. A. 2020. Modelling the bulk properties of ambient pressure polymorphs of zirconia. Physical Chemistry Chemical Physics 22 (12), pp.6660-6676. (10.1039/D0CP00032A)
• Engel, J. et al. 2020. The influence of oxygen vacancy position and Ce3+ ion localisation on the properties of small gold clusters supported on CeO2-x(111). Journal of Materials Chemistry A: materials for energy and sustainability 8 (31), pp.15193-16026. (10.1039/D0TA01398F)
• Minova, I. B. et al., 2020. Effects of crystal size on methanol to hydrocarbon conversion over single crystals of ZSM-5 studied by synchrotron infrared microspectroscopy. Physical Chemistry Chemical Physics 22 (34), pp.18849-18859. (10.1039/D0CP00704H)
• Greenaway, A. G. et al., 2020. Detection of key transient Cu intermediates in SSZ-13 during NH3-SCR deNOx by modulation excitation IR spectroscopy. Chemical Science 11 (2), pp.447-455. (10.1039/C9SC04905C)
• Campisi, S. et al., 2020. DFT-assisted spectroscopic studies on the coordination of small ligands to palladium: from isolated ions to nanoparticles. Journal of Physical Chemistry C 124 (8), pp.4781-4790. (10.1021/acs.jpcc.9b09791)
• Chutia, A. et al., 2020. A DFT and KMC based study on the mechanism of the water gas shift reaction on the Pd(100) surface. Physical Chemistry Chemical Physics 22 (6), pp.3620-3632. (10.1039/C9CP05476F)
• Hardacre, C. et al., 2020. Synchrotron radiation and catalytic science. Synchrotron Radiation News 33 (1), pp.10-14. (10.1080/08940886.2020.1701368)
• Nastase, S. A. F. et al. 2020. Mechanistic insight into the framework methylation of H-ZSM-5 for varying methanol loading and Si/Al ratio using first principles molecular dynamics simulations. ACS Catalysis 10 , pp.8904-8915. (10.1021/acscatal.0c01454)

2019

• Zeinalipour-Yazdi, C. D. and Catlow, C. R. A. 2019. An experimental and computational IR and hybrid DFT-D3 study of the conformations of l-lactic and acrylic acid: new insight into the dehydration mechanism of lactic acid to acrylic acid. Physical Chemistry Chemical Physics 21 (40), pp.22331-22346. (10.1039/C9CP02968K)
• Zachariou, A. et al., 2019. Investigation of ZSM-5 catalysts for dimethylether conversion using inelastic neutron scattering. Applied Catalysis A: General 569 , pp.1-7. (10.1016/j.apcata.2018.10.010)
• Jones, W. et al. 2019. Carbidisation of Pd nanoparticles by ethene decomposition, with methane production. ChemCatChem 11 (17), pp.4334-4339. (10.1002/cctc.201900795)
• Yong, Y. et al., 2019. Hydrogenated Si12Au20 cluster as a molecular sensor with high performance for NH3 and NO detection: A first-principle study. Journal of Molecular Liquids 289 111153. (10.1016/j.molliq.2019.111153)
• Abdullah, N. et al., 2019. Pd local structure and size correlations to the activity of Pd/TiO2 for photocatalytic reforming of methanol. Physical Chemistry Chemical Physics 21 (29), pp.16154-16160. (10.1039/C9CP00826H)
• Nyathi, T. M. et al. 2019. Impact of nanoparticle-support interactions in Co3O4/Al2O3 catalysts for the preferential oxidation of carbon monoxide. ACS Catalysis 9 (8), pp.7166-7178. (10.1021/acscatal.9b00685)
• Buckeridge, J. et al., 2019. Intrinsic point defects and the n- and p-type dopability of the narrow gap semiconductors GaSb and InSb. Physical Review B 100 (3)(10.1103/PhysRevB.100.035207)
• Catlow, C. R. A. 2019. Computational and materials structural science. IUCrJ 6 (4), pp.501-502. (10.1107/S2052252519009114)
• Minova, I. B. et al., 2019. Elementary steps in the formation of hydrocarbons from surface methoxy groups in HZSM-5 seen by synchrotron infrared microspectroscopy. ACS Catalysis 9 (7), pp.6564-6570. (10.1021/acscatal.9b01820)
• Dann, E. K. et al., 2019. Combined spatially resolved operando spectroscopy: new insights into kinetic oscillations of CO oxidation on Pd/γ-Al2O3. Journal of Catalysis 373 , pp.201-208. (10.1016/j.jcat.2019.03.037)
• Tierney, G. F. et al., 2019. Extracting structural information of Au colloids at ultra-dilute concentrations: identification of growth during nanoparticle immobilization. Nanoscale Advances 1 (7), pp.2546-2552. (10.1039/C9NA00159J)
• Hasnain, S. S. and Catlow, C. R. A. 2019. Synchrotron science in the UK: NINA, the SRS and Diamond. Philosophical Transactions A: Mathematical, Physical and Engineering Sciences 377 (2147) 20190147. (10.1098/rsta.2019.0147)
• Quesne, M. G. et al. 2019. Advances in sustainable catalysis: a computational perspective. Frontiers in Chemistry 7 182. (10.3389/fchem.2019.00182)
• Silveri, F. et al. 2019. Hydrogen adsorption on transition metal carbides: a DFT study. Physical Chemistry Chemical Physics 21 (10), pp.5335-5343. (10.1039/C8CP05975F)
• Dann, E. K. et al., 2019. Structural selectivity of supported Pd nanoparticles for catalytic NH3 oxidation resolved using combined operando spectroscopy. Nature Catalysis 2 , pp.157-163. (10.1038/s41929-018-0213-3)
• Nastase, S. A. et al. 2019. Computational QM/MM investigation of the adsorption of MTH active species in H-Y and H-ZSM-5. Physical Chemistry Chemical Physics 21 (5), pp.2639-2650. (10.1039/C8CP06736H)
• Wolf, M. et al., 2019. In-depth characterisation of metal-support compounds in spent Co/SiO2 Fischer-Tropsch model catalysts. Catalysis Today , pp.-. (10.1016/j.cattod.2019.01.065)
• Greer, A. J. et al., 2019. Investigating the effect of NO on the capture of CO2 using superbase ionic liquids for flue gas applications. ACS Sustainable Chemistry and Engineering 7 (3), pp.3567-3574. (10.1021/acssuschemeng.8b05870)
• Quesne, M. G. et al. 2019. Carbon dioxide and water co-adsorption on the low-index surfaces of TiC, VC, ZrC and NbC: a DFT study. Physical Chemistry Chemical Physics 21 (20), pp.10750-10750. (10.1039/C9CP00924H)

2018

• Callison, J. et al., 2018. Directed aqueous-phase reforming of glycerol through tailored platinum nanoparticles. Applied Catalysis B: Environmental 238 , pp.618-628. (10.1016/j.apcatb.2018.07.008)
• Lu, Y. et al., 2018. Open-source, python-based redevelopment of the ChemShell multiscale QM/MM environment. Journal of Chemical Theory and Computation 15 (2), pp.1317-1328. (10.1021/acs.jctc.8b01036)
• Logsdail, A. J. et al. 2018. Hybrid-DFT modelling of lattice and surface vacancies in MnO. Journal of Physical Chemistry C 123 (13), pp.8133-8144. (10.1021/acs.jpcc.8b07846)
• Aniagyei, A. et al., 2018. Ab initio investigation of O2 adsorption on Ca-doped LaMnO3 cathodes in solid oxide fuel cells. Physical Chemistry Chemical Physics 20 (45), pp.28685. 28685. (10.1039/C8CP02137F)
• Hou, Q. et al., 2018. Defect formation in In2O3 and SnO2: a new atomistic approach based on accurate lattice energies. Journal of Materials Chemistry. C 6 (45), pp.12386. (10.1039/C8TC04760J)
• Walsh, A. et al., 2018. Oxidation states and ionicity. Nature Materials 17 , pp.958-964. (10.1038/s41563-018-0165-7)
• Zeinalipour-Yazdi, C. D. et al. 2018. The integration of experiment and computational modelling in heterogeneously catalysed ammonia synthesis over metal nitrides. Physical Chemistry Chemical Physics 20 (34), pp.21803-21808. (10.1039/C8CP04216K)
• Wang, Y. et al., 2018. Bandgap engineering of organic semiconductors for highly efficient photocatalytic water splitting. Advanced Energy Materials 8 (24), pp.-. 1801084. (10.1002/aenm.201801084)
• Hutchings, G. J. and Catlow, C. R. 2018. Designing heterogeneous catalysts. Proceedings of the Royal Society A: Mathematical, Physical and Engineering Sciences 474 (2216) 20180514. (10.1098/rspa.2018.0514)
• Arrigo, R. et al., 2018. Theory as a driving force to understand reactions on nanoparticles: general discussion. Faraday Discussions 208 , pp.147-185. (10.1039/C8FD90013B)
• Adishev, A. et al., 2018. Control of catalytic nanoparticle synthesis: general discussion. Faraday Discussions 208 , pp.471-495. (10.1039/C8FD90015A)
• Baletto, F. et al., 2018. Application of new nanoparticle structures as catalysts: general discussion. Faraday Discussions 208 , pp.575-593. (10.1039/C8FD90016G)
• Chutia, A. , Willock, D. J. and Catlow, C. R. A. 2018. The electronic properties of Au clusters on CeO2(110) surface with and without O-defects. Faraday Discussions 208 , pp.123-145. (10.1039/C8FD00002F)
• Hutchings, G. J. , Catlow, C. and Turner, N. 2018. Providing sustainable catalytic solutions for a rapidly changing world [RETRACTED]. Proceedings of the Royal Society A: Mathematical, Physical and Engineering Sciences 474 (2215) 20180414. (10.1098/rspa.2018.0414)
• Matam, S. K. et al., 2018. The effects of MTG catalysis on methanol mobility in ZSM-5. Catalysis Science and Technology 8 (13), pp.3304-3312. (10.1039/C8CY00422F)
• Lazauskas, T. et al., 2018. Thermodynamically accessible titanium clusters TiN, N = 2–32. Physical Chemistry Chemical Physics 20 , pp.13962-13973. (10.1039/C8CP00406D)
• Buckeridge, J. et al., 2018. Deep vs shallow nature of oxygen vacancies and consequent n -type carrier concentrations in transparent conducting oxides. Physical Review Materials 2 (5), pp.-. 054604. (10.1103/PhysRevMaterials.2.054604)
• Takada, A. et al., 2018. Molecular dynamics study of tridymite. IUCrJ 5 (3), pp.325-334. (10.1107/S2052252518004803)
• O'Malley, A. J. et al. 2018. Comparing ammonia diffusion in NH3-SCR zeolite catalysts: a quasielastic neutron scattering and molecular dynamics simulation study. Physical Chemistry Chemical Physics 20 (17), pp.11976-11986. (10.1039/C8CP01022F)
• Callison, J. et al., 2018. Directed Glycerol reforming through tailored platinum nanoparticles. Presented at: 255th National Meeting and Exposition of the American-Chemical-Society (ACS) - Nexus of Food, Energy, and Water New Orleans, LA, USA 18-22 March 2018. Abstracts of Papers of the American Chemical Society. Vol. 255.American Chemical Society. , pp.373.
• Quesne, M. et al. 2018. Bulk and surface properties of metal carbides: implications for catalysis. Physical Chemistry Chemical Physics 20 , pp.6905-6916. (10.1039/C7CP06336A)
• Rogers, S. M. et al., 2018. Supported metal nanoparticles with tailored catalytic properties through sol immobilisation: applications for the hydrogenation of nitrophenols. Faraday Discussions 208 , pp.443-454. (10.1039/C7FD00216E)
• Catlow, C. R. A. and Logsdail, A. 2018. Computational investigation of CO adsorbed on Aux, Agx and (AuAg)x nanoclusters (x = 1-5, 147) and monometallic Au and Ag low-energy surfaces. European Physical Journal B 91 32. (10.1140/epjb/e2017-80280-7)
• Zeinalipour-Yazdi, C. D. , Hargreaves, J. S. J. and Catlow, C. R. A. 2018. Low-T Mechanisms of Ammonia Synthesis on Co3Mo3N. Journal of Physical Chemistry C 122 (11), pp.6078-6082. (10.1021/acs.jpcc.7b12364)
• Catlow, C. R. 2018. The structural science of functional materials. IUCrJ 5 (1), pp.1-3. (10.1107/S2052252517018474)
• Gómez-Hortigüela, L. , Corà, F. and Catlow, C. R. A. 2018. Modeling hydrocarbon oxidation mechanisms catalyzed by microporous materials. In: Catlow, C. R. A. , Van Speybroek, V. and Van Santen, R. eds. Modelling and Simulation in the Science of Micro- and Meso-Porous Materials. Elsevier. , pp.265-295. (10.1016/B978-0-12-805057-6.00008-9)
• Mazibuko, A. F. et al., 2018. Interatomic potential parameters for Li-Cl-Ti interaction. IOP Conference Series: Materials Science and Engineering 430 012016. (10.1088/1757-899X/430/1/012016)

2017

• Catlow, C. R. 2017. Peer reviewers need more nurturing. Nature 552 (7685), pp.293-293. (10.1038/d41586-017-08289-z)
• Catlow, C. R. A. , van Santen, R. A. and Van Speybroeck, V. 2017. Preface. In: Catlow, C. R. A. , Van Speybroeck, V. and Van Santen, R. A. eds. Modelling and Simulation in the Science of Micro- and Meso-Porous Materials. Elsevier. , pp.xiii. (10.1016/B978-0-12-805057-6.00013-2)
• O'Malley, A. , Parker, S. F. and Catlow, C. R. A. 2017. Neutron spectroscopy as a tool in catalytic science. Chemical Communications 53 (90), pp.12164-12176. (10.1039/C7CC05982E)
• Logsdail, A. J. et al. 2017. Magnetic coupling constants for MnO as calculated using hybrid density functional theory. Chemical Physics Letters 690 , pp.47-53. (10.1016/j.cplett.2017.10.027)
• Taylor, F. H. , Buckeridge, J. and Catlow, C. R. A. 2017. Screening divalent metals for A- and B-site dopants in LaFeO3. Chemistry of Materials 29 (19), pp.8147-8157. (10.1021/acs.chemmater.7b01993)
• Catlow, C. R. 2017. Modelling and simulation in the science of micro- and meso-porous materials. Elsevier.
• Dann, E. K. et al., 2017. Combined in situ XAFS/DRIFTS studies of the evolution of nanoparticle structures from molecular precursors. Chemistry of Materials 29 (17), pp.7515-7523. (10.1021/acs.chemmater.7b02552)
• Chutia, A. et al., 2017. The adsorption of Cu on the CeO2(110) surface. Physical Chemistry Chemical Physics 19 (40), pp.27191-27203. (10.1039/C7CP04144F)
• Kwawu, C. R. et al., 2017. CO2 activation and dissociation on the low miller index surfaces of pure and Ni-coated iron metal: a DFT study. Physical Chemistry Chemical Physics 19 (29), pp.19478-19486. (10.1039/C7CP03466K)
• Gibson, E. K. et al., 2017. Probing the role of a non-thermal plasma (NTP) in the hybrid NTP catalytic oxidation of methane. Angewandte Chemie International Edition 56 (32), pp.9351-9355. (10.1002/anie.201703550)
• O'Malley, A. J. and Catlow, C. R. A. 2017. Sorbate dynamics in zeolite catalysts. In: Fernandez-Alonso, F. and Price, D. eds. Neutron Scattering - Applications in Biology, Chemistry, and Materials Science. Vol. 49, Experimental Methods in the Physical Sciences Elsevier. , pp.349-401. (10.1016/B978-0-12-805324-9.00006-6)
• Laassiri, S. et al., 2017. Nitrogen transfer properties in tantalum nitride based materials. Catalysis Today 286 , pp.147-154. (10.1016/j.cattod.2016.06.035)
• Mora-Fonz, D. et al., 2017. Development of interatomic potentials for supported nanoparticles: the Cu/ZnO case. Journal of Physical Chemistry C 121 (31), pp.16831-16844. (10.1021/acs.jpcc.7b04502)
• Zeinalipour-Yazdi, C. D. and Catlow, C. R. 2017. A computational study of the heterogeneous synthesis of hydrazine on Co3Mo3N. Catalysis Letters 147 (7), pp.1820-1826. (10.1007/s10562-017-2080-y)
• Zeinalipour-Yazdi, C. D. et al., 2017. DFT-D3 study of H2 and N2 chemisorption over cobalt promoted Ta3N5-(100), (010) and (001) surfaces. Physical Chemistry Chemical Physics 19 , pp.11968-11974. (10.1039/C7CP00806F)
• Adedigba, A. et al. 2017. On the synthesis and performance of hierarchical nanoporous TS-1 catalysts. Microporous and Mesoporous Materials 244 , pp.83-92. (10.1016/j.micromeso.2017.02.048)
• Mora-Fonz, D. et al., 2017. Why are Polar surfaces of ZnO stable?. Chemistry of Materials 29 (12), pp.5306-5320. (10.1021/acs.chemmater.7b01487)
• Catlow, C. R. 2017. Developments in the structural science of materials. IUCrJ 4 (3), pp.199-201. (10.1107/S2052252517006145)
• Potter, M. E. et al., 2017. Understanding the role of molecular diffusion and catalytic selectivity in liquid-phase Beckmann rearrangement. ACS Catalysis 7 (4), pp.2926-2934. (10.1021/acscatal.6b03641)
• Farrow, M. R. et al., 2017. Heterostructures of GaN with SiC and ZnO enhance carrier stability and separation in framework semiconductors. Physica Status Solidi a Applications and Materials Science 214 (4) 1600440. (10.1002/pssa.201600440)
• Kwawu, C. R. et al., 2017. Effect of nickel monolayer deposition on the structural and electronic properties of the low miller indices of (bcc) iron: A DFT study. Applied Surface Science 400 , pp.293-303. (10.1016/j.apsusc.2016.12.187)
• Malta, G. et al., 2017. Identification of single-site gold catalysis in acetylene hydrochlorination. Science 355 (6332), pp.1399-1403. (10.1126/science.aal3439)
• Boateng, I. W. et al., 2017. A DFT+U investigation of hydrogen adsorption on the LaFeO3 (010) surface. Physical Chemistry Chemical Physics 2017 (10), pp.7399-7409. (10.1039/C6CP08698E)
• Suwardiyanto, S. et al., 2017. An assessment of hydrocarbon species in the methanol-to-hydrocarbon reaction over a ZSM-5 catalyst. Faraday Discussions 197 , pp.447-471. (10.1039/C6FD00195E)
• Rogers, S. M. et al., 2017. Tandem site and size controlled Pd nanoparticles for the directed hydrogenation of furfural. ACS Catalysis 7 , pp.2266-2274. (10.1021/acscatal.6b03190)
• Bhatt, J. S. et al., 2017. Quantum and statistical mechanical simulations for porous catalyst modelling. In: Hutchings, G. J. et al., Modern Developments in Catalysis. World Scientific Publishing. , pp.253-288. (10.1142/9781786341228_0008)

2016

• Taylor, F. H. , Buckeridge, J. and Catlow, C. R. A. 2016. Defects and oxide ion migration in the solid oxide fuel cell cathode material LaFeO3. Chemistry of Materials 28 (22), pp.8210-8220. (10.1021/acs.chemmater.6b03048)
• Gould, A. L. et al., 2016. Controlling structural transitions in AuAg nanoparticles through precise compositional design. Journal of Physical Chemistry Letters 7 (21), pp.4414-4419. (10.1021/acs.jpclett.6b02181)
• Subramanian, N. D. et al., 2016. Optimised hydrogen production by aqueous phase reforming of glycerol on Pt/Al2O3. International Journal of Hydrogen Energy 41 (41), pp.18441-18450. (10.1016/j.ijhydene.2016.08.081)
• Chutia, A. et al., 2016. Adsorption of formate species on Cu(h,k,l) low index surfaces. Surface Science 653 , pp.45-54. (10.1016/j.susc.2016.05.002)
• Logsdail, A. et al. 2016. Modelling the chemistry of Mn-doped MgO for bulk and (100) surfaces. Physical Chemistry Chemical Physics 18 (41), pp.28648-28660. (10.1039/C6CP04622C)
• Nguyen, H. K. D. , Sankar, G. and Catlow, C. R. A. 2016. Effects of the synthetic condition on the stability, particle size and redox chemistry of nanoporous CoAlPO-34. Journal of Porous Materials 24 (3), pp.567-572. (10.1007/s10934-016-0292-y)
• Tanguay, J. S. et al., 2016. High risk of neutropenia for hormone-naive prostate cancer patients receiving STAMPEDE-style upfront Docetaxel chemotherapy in usual clinical practice. Clinical Oncology 28 (9), pp.611-611. (10.1016/j.clon.2016.03.006)
• Farrow, M. R. et al., 2016. Double bubble secondary building units used as a structural motif for enhanced electron-hole separation in solids. Materials Science in Semiconductor Processing 42 , pp.147. (10.1016/j.mssp.2015.08.023)
• Catlow, C. R. A. 2016. Prediction of rate constants for catalytic reactions with chemical accuracy. Angewandte Chemie International Edition 55 (32), pp.9132-9133. (10.1002/anie.201603930)
• O'Malley, A. J. et al., 2016. Methanol diffusion in zeolite HY: a combined quasielastic neutron scattering and molecular dynamics simulation study. Physical Chemistry Chemical Physics 18 (26), pp.17294-17302. (10.1039/C6CP01151A)
• Catlow, C. R. A. 2016. Challenges in the structural science of materials. IUCrJ 3 (4), pp.226-227. (10.1107/S2052252516010022)
• Roffey, A. et al., 2016. Phase control during the synthesis of nickel sulfide nanoparticles from dithiocarbamate precursors. Nanoscale 8 (21), pp.11067-11075. (10.1039/C6NR00053C)
• Rogers, S. et al., 2016. The adsorbed state of a thiol on palladium nanoparticles. Physical Chemistry Chemical Physics 18 , pp.17265-17271. (10.1039/C6CP00957C)
• Awuah, J. B. et al., 2016. A density functional theory study of arsenic immobilization by the Al(iii)-modified zeolite clinoptilolite. Physical Chemistry Chemical Physics 18 (16), pp.11297-11305. (10.1039/C6CP00190D)
• Mohammed, K. M. H. et al., 2016. Design and control of Lewis acid sites in Sn-substituted microporous architectures. Journal of Materials Chemistry A 4 (15), pp.5706-5712. (10.1039/C5TA10283A)
• Callear, S. K. et al., 2016. The reaction of formic acid with RaneyTM copper. Proceedings of the Royal Society A: Mathematical, Physical and Engineering Sciences 472 (2188), pp.-. 20160126. (10.1098/rspa.2016.0126)
• Buckeridge, J. et al., 2016. Bulk electronic, elastic, structural, and dielectric properties of the Weyl semimetal TaAs. Physical Review B 93 (12), pp.-. 125205. (10.1103/PhysRevB.93.125205)
• Hutchings, G. J. et al. 2016. Catalysis making the world a better place: satellite meeting. Philosophical Transactions A: Mathematical, Physical and Engineering Sciences 374 (2061), pp.-. 20150358. (10.1098/rsta.2015.0358)
• Silverwood, I. P. et al., 2016. Towards microfluidic reactors for in situ synchrotron infrared studies. Review of Scientific Instruments 87 (2) 024101. (10.1063/1.4941825)
• O'Malley, A. J. et al., 2016. Room temperature methoxylation in zeolites: insight into a key step of the methanol-to-hydrocarbons process. Chemical Communications 52 (14), pp.2897-2900. (10.1039/C5CC08956E)
• Silverwood, I. P. et al., 2016. Evidence for a surface gold hydride on a nanostructured gold catalyst. Chemical Communications 52 (3), pp.533. (10.1039/C5CC06118K)

2015

• Chen, H. T. et al., 2015. Iridicycle-catalysed imine reduction: an experimental and computational study of the mechanism. Chemistry: A European Journal 21 (46), pp.16564-16577. (10.1002/chem.201501074)
• O'Malley, A. J. et al., 2015. Diffusion of isobutane in silicalite: a neutron spin-echo and molecular dynamics simulation study. Journal of Physical Chemistry C 119 (48), pp.26999-27006. (10.1021/acs.jpcc.5b08048)
• Gould, A. L. et al., 2015. Understanding the thermal stability of silver nanoparticles embedded in a-Si. Journal of Physical Chemistry C 119 (41), pp.23767-23773. (10.1021/acs.jpcc.5b07324)
• Gould, A. L. , Logsdail, A. and Catlow, C. R. 2015. Influence of composition and chemical arrangement on the kinetic stability of 147-atom Au-Ag bimetallic nanoclusters. Journal of Physical Chemistry C 119 (41), pp.23685-23697. (10.1021/acs.jpcc.5b03577)
• Zeinalipour-Yazdi, C. D. , Hargreaves, J. S. J. and Catlow, C. R. 2015. Nitrogen activation in a Mars-van Krevelen mechanism for ammonia synthesis on Co3Mo3N. Journal of Physical Chemistry C 119 (51), pp.28368-28376. (10.1021/acs.jpcc.5b06811)
• Chaopradith, D. T. , Scanlon, D. O. and Catlow, C. R. 2015. Adsorption of water on yttria-stabilized zirconia. Journal of Physical Chemistry C 119 (39), pp.22526-22533. (10.1021/acs.jpcc.5b06825)
• Catlow, C. R. 2015. Recent developments in the structural science of materials. IUCrJ 2 (4), pp.384-386. (10.1107/S2052252515010891)
• Catlow, C. R. et al. 2015. Comment on "Determination of the Nitrogen Vacancy as a Shallow Compensating Center in GaN Doped with Divalent Metals" Reply [Letter]. Physical Review Letters 115 (2) 029702. (10.1103/PhysRevLett.115.029702)
• Rogers, S. M. et al., 2015. Tailoring gold nanoparticle characteristics and the impact on aqueous-phase oxidation of glycerol. ACS Catalysis 5 (7), pp.4377-4384. (10.1021/acscatal.5b00754)
• Buckeridge, J. et al., 2015. Polymorph engineering of TiO2: demonstrating how absolute reference potentials are determined by local coordination. Chemistry of Materials 27 (11), pp.3844-3851. (10.1021/acs.chemmater.5b00230)
• Mora-Fonz, D. et al., 2015. Morphological features and band bending at nonpolar surfaces of ZnO. Journal of Physical Chemistry C 119 (21), pp.11598-11611. (10.1021/acs.jpcc.5b01331)
• Van Speybroeck, V. et al., 2015. Advances in theory and their application within the field of zeolite chemistry. Chemical Society Reviews 44 (20), pp.7044-7111. (10.1039/C5CS00029G)
• Roldan, A. et al. 2015. Bio-inspired CO2 conversion by iron sulfide catalysts under sustainable conditions. Chemical Communications 51 (35), pp.7501-7504. (10.1039/C5CC02078F)
• Gibson, E. K. et al., 2015. Restructuring of AuPd nanoparticles studied by a combined XAFS/DRIFTS approach. Chemistry of Materials 27 (10), pp.3714-3720. (10.1021/acs.chemmater.5b00866)
• Jiang, N. , Woodley, S. M. and Catlow, C. R. 2015. Applying a new interatomic potential for the modelling of hexagonal and orthorhombic YMnO3. Journal of Materials Chemistry C 3 (18), pp.4787-4793. (10.1039/C4TC02759K)
• Morgan Stewart, H. , Shevlin, S. A. and Catlow, C. 2015. Compressive straining of bilayer phosphorene leads to extraordinary electron mobility at a new conduction band edge. Nano Letters 15 (3), pp.2006-2010. (10.1021/nl504861w)
• Catlow, C. R. 2015. Synchrotron radiation techniques in materials and environmental science. Philosophical Transactions- Royal Society of London Series a Mathematical Physical and Engineering Sciences 373 (2036) 20130162. (10.1098/rsta.2013.0162)
• Cooper, C. S. , Oldman, R. J. and Catlow, C. R. 2015. Oxidative methane activation over yttrium stabilised zirconia. Chemical Communications- Royal Society of Chemistry 51 (27), pp.5856-5859. (10.1039/C4CC09010A)
• Buckeridge, J. , Catlow, C. and Scanlon, D. O. 2015. Determination of the nitrogen vacancy as a shallow compensating center in GaN doped with divalent metals. Physical Review Letters 114 016405. (10.1103/PhysRevLett.114.016405)
• Catlow, C. 2015. Modelling and predicting crystal structures. Interdisciplinary Science Reviews 40 (3), pp.294-307. (10.1179/0308018815Z.000000000119)
• Logsdail, A. et al. 2015. Structural, energetic and electronic properties of (100) surfaces for alkaline earth metal oxides as calculated with hybrid density functional theory. Surface Science 642 , pp.58-65. (10.1016/j.susc.2015.06.012)
• O'Malley, A. J. and Catlow, C. R. 2015. Molecular dynamics simulations of longer n-alkanes in silicalite: state-of-the-art models achieving close agreement with experiment. Physical Chemistry Chemical Physics -Cambridge- Royal Society of Chemistry 17 (3), pp.1943-1948. (10.1039/C4CP04898A)

2014

• Brookes, C. et al. 2014. The nature of the molybdenum surface in iron molybdate. The active phase in selective methanol oxidation. Journal of Physical Chemistry C 118 (45), pp.26155-26161. (10.1021/jp5081753)
• Catlow, C. R. et al. 2014. Interlayer cation exchange stabilizes polar perovskite surfaces. Advanced Materials 26 (42), pp.7252-7256. (10.1002/adma.201401858)
• Downing, C. A. , Sokol, A. A. and Catlow, C. 2014. The reactivity of CO2 and H-2 at trapped electron sites at an oxide surface. Physical Chemistry Chemical Physics -Cambridge- Royal Society of Chemistry 16 (39), pp.21153-21156. (10.1039/C4CP02610A)
• Sokol, A. A. et al., 2014. Double bubbles: a new structural motif for enhanced electron-hole separation in solids. Physical Chemistry Chemical Physics -Cambridge- Royal Society of Chemistry 16 (39), pp.21098-21105. (10.1039/C4CP01900H)
• Woodley, S. M. and Catlow, C. 2014. High performance computing in the chemistry of materials. Physical Chemistry Chemical Physics -Cambridge- Royal Society of Chemistry 16 (39) 21001. (10.1039/C4CP90126F)
• Hollingsworth, N. et al., 2014. Active nature of primary amines during thermal decomposition of nickel dithiocarbamates to nickel sulfide nanoparticles. Chemistry of Materials 26 (21), pp.6281-6292. (10.1021/cm503174z)
• Logsdail, A. , Scanlon, D. O. and Catlow, C. R. 2014. Bulk ionization potentials and band alignments from three-dimensional periodic calculations as demonstrated on rocksalt oxides. Physical Review B: Condensed Matter and Materials Physics 90 (15) 155106. (10.1103/PhysRevB.90.155106)
• Berger, D. et al., 2014. Embedded-cluster calculations in a numeric atomic orbital density-functional theory framework. Journal of Chemical Physics 141 (2) 024105. (10.1063/1.4885816)
• Catlow, C. R. 2014. Crystallography, materials and computation. IUCrJ 1 (4), pp.200-201. (10.1107/S2052252514014122)
• Farrow, M. et al., 2014. From stable ZnO and GaN clusters to novel double bubbles and frameworks. Inorganics 2 (2), pp.248-263. (10.3390/inorganics2020248)
• Su, R. et al. 2014. Designer titania-supported Au-Pd nanoparticles for efficient photocatalytic hydrogen production. ACS Nano 8 (4), pp.3490-3497. (10.1021/nn500963m)
• Catlow, C. R. et al. 2014. Segregation effects on the properties of (AuAg)147. Physical Chemistry Chemical Physics -Cambridge- Royal Society of Chemistry 16 (39), pp.21049-21061. (10.1039/C4CP00753K)
• Catlow, C. R. et al. 2014. Crystal electron binding energy and surface work function control of tin dioxide. Physical Review B 89 (11) 115320. (10.1103/PhysRevB.89.115320)
• Scanlon, D. O. , Buckeridge, J. and Catlow, C. 2014. Understanding doping anomalies in degenerate p-type semiconductor LaCuOSe. Journal of Materials Chemistry C 2 (17), pp.3429-3438. (10.1039/c4tc00096j)
• Catlow, C. R. et al. 2014. N incorporation and associated localized vibrational modes in GaSb. Physical Review B 89 (1) 014107. (10.1103/PhysRevB.89.014107)
• Buckeridge, J. et al., 2014. Automated procedure to determine the thermodynamic stability of a material and the range of chemical potentials necessary for its formation relative to competing phases and compounds. Computer Physics Communications 185 (1), pp.330-338. (10.1016/j.cpc.2013.08.026)
• Han, X. et al., 2014. Strain and orientation modulated bandgaps and effective masses of phosphorene nanoribbons. Nano Letters 14 (8), pp.4607-4614. (10.1021/nl501658d)

2013

• Downing, C. , Sokol, A. and Catlow, C. R. 2013. The reactivity of CO2 on the MgO(100) surface. Physical Chemistry Chemical Physics -Cambridge- Royal Society of Chemistry 16 (1), pp.184-195. (10.1039/C3CP53458H)
• Scanlon, D. O. et al., 2013. Band alignment of rutile and anatase TiO2. Nature Materials 12 (9), pp.798-801. (10.1038/nmat3697)